1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

C15H25F2NO5 — CID 177252163

IUPAC1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CCCO)CC(C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-14(2,3)23-13(21)18-9-10(11(16)17)8-15(18,6-5-7-19)12(20)22-4/h10-11,19H,5-9H2,1-4H3/t10?,15-/m1/s1
InChIKeySUFNVNFHQUNWMD-GENIYJEYSA-N
MW337.36 g/mol
LogP2.19
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 177252163) has the molecular formula C15H25F2NO5 and a molecular weight of 337.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID177252163
Molecular FormulaC15H25F2NO5
Molecular Weight337.36 g/mol
Exact Mass337.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CCCO)CC(C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO5/c1-14(2,3)23-13(21)18-9-10(11(16)17)8-15(18,6-5-7-19)12(20)22-4/h10-11,19H,5-9H2,1-4H3/t10?,15-/m1/s1
InChIKeySUFNVNFHQUNWMD-GENIYJEYSA-N
XLogP2.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (CID 177252163) is 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(CCCO)CC(C(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SUFNVNFHQUNWMD-GENIYJEYSA-N. The full InChI is InChI=1S/C15H25F2NO5/c1-14(2,3)23-13(21)18-9-10(11(16)17)8-15(18,6-5-7-19)12(20)22-4/h10-11,19H,5-9H2,1-4H3/t10?,15-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 337.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177252163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).